NCID-ZINC05758558

MMsINC code: MMs02494795

• Type: Neutral
• Formula: C₁₆H₂₅N₇O₈
• SMILES: O1C(C(=O)N)C(NC(=O)C(NC(=O)CNC)CO)C(O)C(O)C1N1C=CC(=NC1=O)N
• InChI: InChI=1/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6-,9-,10-,11-,12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=106.778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.417 g/mol
• logS: -0.46305
• SlogP: -5.5938
• Reactive groups: 0

Topological Properties

• Globularity: 0.0427729
• Sterimol/B1: 2.4661
• Sterimol/B2: 3.19999
• Sterimol/B3: 4.29977
• Sterimol/B4: 7.87136
• Sterimol/L: 21.3671

Surface and Volume Properties

• Accessible surface: 687.142
• Positive charged surface: 492.263
• Negative charged surface: 194.88
• Volume: 373.75
• Hydrophobic surface: 271.022
• Hydrophilic surface: 416.12

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0